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dc.contributor.authorMigas, D. B.-
dc.contributor.authorFilonov, A. B.-
dc.contributor.authorBorisenko, V. E.-
dc.contributor.authorSkorodumova, N. V.-
dc.identifier.citationEffect of polaron formation on electronic, charge and magnetic properties of Nb12O29 / Migas D. B. [et al.] // Journal of Alloys and Compounds. – 2020. – Vol. 821, № 9. – P. 153527. – DOI: 10.1016/j.jallcom.2019.153527.ru_RU
dc.description.abstractWe present the ab initio study of different phases of Nb12O29, which has been done in the framework of density functional theory using the onsite Hubbard-U correction applied to the Nb-d states. We vary the U parameter in between 0 and 7 eV and suggest U = 3.7 – 5.0 eV to be most appropriate for the description of Nb12O29. We show that one cannot get any adequate description of this oxide using the crystallographic unit cell but at least 3 times larger supercell is needed increased along the shortest lattice parameter b to accommodate lattice distortions associated with polaron formation. Our results obtained for the enlarged cells show the possibility of simultaneous co-existence of localized states (polaron formation) and delocalized states providing metal-like properties of Nb12O29, in qualitative agreement with available experimental data.ru_RU
dc.publisherElsevier, Великобританияru_RU
dc.subjectпубликации ученыхru_RU
dc.subjectsubstoichiometric niobium oxidesru_RU
dc.subjectcharge and magnetic orderingru_RU
dc.titleEffect of polaron formation on electronic, charge and magnetic properties of Nb12O29ru_RU
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